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Please use this identifier to cite or link to this item: http://hdl.handle.net/10119/12324

Title: Band structure of silicene on zirconium diboride (0001) thin-film surface: Convergence of experiment and calculations in the one-Si-atom Brillouin zone
Authors: Lee, Chi-Cheng
Fleurence, Antoine
Yamada-Takamura, Yukiko
Ozaki, Taisuke
Friedlein, Rainer
Keywords: silicene
DFT
ARPES
electronic structure
Issue Date: 2014-08-22
Publisher: American Physical Society
Magazine name: Physical Review B
Volume: 90
Number: 7
Start page: 075422-1
End page: 075422-7
DOI: 10.1103/PhysRevB.90.075422
Abstract: So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to the structural configuration of silicene on the ZrB_2(0001) surface and its band structure. In particular, by representing the band structure in a large Brillouin zone associated with a single Si atom, it is found that the imaginary part of the one-particle Green's function follows the spectral weight observed in ARPES spectra. By additionally varying the in-plane lattice constant, the results of density functional theory calculations and ARPES data obtained in a wide energy range converge into the “planarlike” phase and provide the orbital character of electronic states in the vicinity of the Fermi level. It is anticipated that the choice of a smaller commensurate unit cell for the representation of the electronic structure will be useful for the study of epitaxial two-dimensional materials on various substrates in general.
Rights: Chi-Cheng Lee, Antoine Fleurence, Yukiko Yamada-Takamura, Taisuke Ozaki, and Rainer Friedlein, Physical Review B, 90(7), 2014, 075422-1-075422-7. Copyright 2014 by the American Physical Society. http://dx.doi.org/10.1103/PhysRevB.90.075422
URI: http://hdl.handle.net/10119/12324
Material Type: publisher
Appears in Collections:c10-1. 雑誌掲載論文 (Journal Articles)

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